title: Hopping and band mobilities of pentacene, rubrene, and 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) from first principle calculations.
abstract: Hopping and band mobilities of holes in organic semiconductors at room temperature were estimated from first principle calculations. Relaxation times of charge carriers were evaluated using the acoustic deformation potential model. It is found that van der Waals interactions play an important role in determining accurate relaxation times. The hopping mobilities of pentacene, rubrene, and 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) in bulk single crystalline structures were found to be smaller than 4 cm(2)∕Vs, whereas the band mobilities were estimated between 36 and 58 cm(2)∕Vs, which are close to the maximum reported experimental values. This strongly suggests that band conductivity is dominant in these materials even at room temperature.
authors.affiliation: Advanced Materials Laboratories, Sony Corporation, 4-14-1 Asahi-cho, Atsugi-shi 243-0014, Japan. HajimeA.Kobayashi@jp.sony.com
authors.forename: Hajime
authors.initials: H
authors.lastname: Kobayashi
authors.forename: Norihito
authors.initials: N
authors.lastname: Kobayashi
authors.forename: Shizuka
authors.initials: S
authors.lastname: Hosoi
authors.forename: Naoki
authors.initials: N
authors.lastname: Koshitani
authors.forename: Daisuke
authors.initials: D
authors.lastname: Murakami
authors.forename: Raku
authors.initials: R
authors.lastname: Shirasawa
authors.forename: Yoshihiro
authors.initials: Y
authors.lastname: Kudo
authors.forename: Daisuke
authors.initials: D
authors.lastname: Hobara
authors.forename: Yuichi
authors.initials: Y
authors.lastname: Tokita
authors.forename: Masao
authors.initials: M
authors.lastname: Itabashi